5-oxo-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide

• ChemBase编号: 414803
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: N1(C(=O)CC(C1)C(=O)NCc1noc(c1)C(C)C)c1ccc(cc1)C(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1ccc(cc1)C(C)C)NCc1noc(c1)C(C)C
• InChI: InChI=1S/C21H27N3O3/c1-13(2)15-5-7-18(8-6-15)24-12-16(9-20(24)25)21(26)22-11-17-10-19(14(3)4)27-23-17/h5-8,10,13-14,16H,9,11-12H2,1-4H3,(H,22,26)
• InChIKey: BJEOTZXMNYKSQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-oxo-N-{[5-(propan-2-yl)-1,2-oxazol-3-yl]methyl}-1-[4-(propan-2-yl)phenyl]pyrrolidine-3-carboxamide
• IUPAC传统名: N-[(5-isopropyl-1,2-oxazol-3-yl)methyl]-1-(4-isopropylphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-[(5-isopropyl-3-isoxazolyl)methyl]-1-(4-isopropylphenyl)-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.5487795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5999658
• LogD (pH = 7.4): 2.5999665
• Log P: 2.5999668
• 摩尔折射率: 103.6055 cm^3
• 极化性: 39.529522 Å^3
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.86
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 6